5-nitropyridine-2-sulfonyl chloride

• ChemBase ID: 811209
• Molecular Formular: C5H3ClN2O4S
• Molecular Mass: 222.60632
• Monoisotopic Mass: 221.95020527
• SMILES: n1c(ccc(c1)[N+](=O)[O-])S(=O)(=O)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3ClN2O4S/c6-13(11,12)5-2-1-4(3-7-5)8(9)10/h1-3H
• InChIKey: FLCUBTGLOUZACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyridine-2-sulfonyl chloride
• IUPAC Traditional name: 5-nitropyridine-2-sulfonyl chloride
• Synonyms: 5-NITRO-PYRIDINE-2-SULFONYL CHLORIDE

Database IDs

• CAS Number: 174485-82-6

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2363181
• LogD (pH = 7.4): 1.2363181
• Log P: 1.2363181
• Molar Refractivity: 44.7293 cm^3
• Polarizability: 17.679613 Å^3
• Polar Surface Area: 90.17 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Purity: 98%